3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C27H23Cl2F4N7O5 — CID 155222715

IUPAC3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCO[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C(F)(F)F)nc43)c(Cl)cn2)C[C@@H]1F
InChIInChI=1S/C27H23Cl2F4N7O5/c1-38-25(44)21-13(11-3-12(23(34)43)22(42)14(28)4-11)7-40(24(21)37-26(38)27(31,32)33)10-20(41)36-17-5-19(35-6-15(17)29)39-8-16(30)18(9-39)45-2/h3-7,16,18,42H,8-10H2,1-2H3,(H2,34,43)(H,35,36,41)/t16-,18+/m0/s1
InChIKeyDCLWDZWHPVUPGZ-FUHWJXTLSA-N
MW672.42 g/mol
LogP3.74
Rot. Bonds7

About 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222715) has the molecular formula C27H23Cl2F4N7O5 and a molecular weight of 672.42 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
PubChem CID155222715
Molecular FormulaC27H23Cl2F4N7O5
Molecular Weight672.42 g/mol
Exact Mass671.11
IUPAC Name3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
SMILESCO[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C(F)(F)F)nc43)c(Cl)cn2)C[C@@H]1F
InChIInChI=1S/C27H23Cl2F4N7O5/c1-38-25(44)21-13(11-3-12(23(34)43)22(42)14(28)4-11)7-40(24(21)37-26(38)27(31,32)33)10-20(41)36-17-5-19(35-6-15(17)29)39-8-16(30)18(9-39)45-2/h3-7,16,18,42H,8-10H2,1-2H3,(H2,34,43)(H,35,36,41)/t16-,18+/m0/s1
InChIKeyDCLWDZWHPVUPGZ-FUHWJXTLSA-N
XLogP3.74
TPSA157.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.42
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide with MolForge

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Related Compounds

3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222510
3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222759
3-chloro-5-[7-[2-[[5-chloro-2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222611
3-chloro-5-[7-[2-[[5-chloro-2-(3-fluoropiperidin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222452
3-chloro-5-[7-[2-[(5-chloro-2-methoxy-4-pyridinyl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222572
3-chloro-5-[7-[2-[[5-chloro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 139405213
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222702
5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 139405245
3-chloro-5-[7-[2-[[5-chloro-2-(3,3,5,5-tetramethylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222589
3-chloro-5-[7-[2-[[5-chloro-2-(2-propan-2-ylmorpholin-4-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222517
5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxy-3-methoxybenzamide
CID 155222609
3-chloro-5-[7-[2-[[5-chloro-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 155222560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222715) is 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is CO[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)c(C(F)(F)F)nc43)c(Cl)cn2)C[C@@H]1F.
What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
The InChIKey is DCLWDZWHPVUPGZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C27H23Cl2F4N7O5/c1-38-25(44)21-13(11-3-12(23(34)43)22(42)14(28)4-11)7-40(24(21)37-26(38)27(31,32)33)10-20(41)36-17-5-19(35-6-15(17)29)39-8-16(30)18(9-39)45-2/h3-7,16,18,42H,8-10H2,1-2H3,(H2,34,43)(H,35,36,41)/t16-,18+/m0/s1.
What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?
3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 672.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[7-[2-[[5-chloro-2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 155222715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).